ACCESSION: MSBNK-NaToxAq-NA000748
RECORD_TITLE: Monocrotaline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2019.02.28
AUTHORS: Tobias Schulze, Jawameer Hama, Hubert Schupke, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 171

CH$NAME: Monocrotaline
CH$NAME: (1R,4R,5R,6R,16R)-5,6-dihydroxy-4,5,6-trimethyl-2,8-dioxa-13-azatricyclo[8.5.1.0^{13,16}]hexadec-10-ene-3,7-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₂₃NO₆
CH$EXACT_MASS: 325.1525
CH$SMILES: C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
CH$IUPAC: InChI=1S/C16H23NO6/c1-9-13(18)23-11-5-7-17-6-4-10(12(11)17)8-22-14(19)16(3,21)15(9,2)20/h4,9,11-12,20-21H,5-8H2,1-3H3/t9-,11+,12+,15+,16-/m0/s1
CH$LINK: CAS 315-22-0
CH$LINK: CHEBI 6980
CH$LINK: KEGG C10350
CH$LINK: PUBCHEM CID:9415
CH$LINK: INCHIKEY QVCMHGGNRFRMAD-XFGHUUIASA-N
CH$LINK: CHEMSPIDER 9044
CH$LINK: COMPTOX DTXSID9020902

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.957 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 326.1596
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.11.0

PK$SPLASH: splash10-001r-0490000000-aae04ee8997606ae77ce
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0808 C8H10N+ 1 120.0808 0.15
  121.0886 C8H11N+ 1 121.0886 0.38
  122.0963 C8H12N+ 1 122.0964 -1.36
  138.0913 C8H12NO+ 1 138.0913 -0.49
  148.1125 C10H14N+ 1 148.1121 2.95
  164.107 C10H14NO+ 1 164.107 -0.05
  182.1173 C10H16NO2+ 1 182.1176 -1.48
  192.1015 C11H14NO2+ 1 192.1019 -1.89
  194.1176 C11H16NO2+ 1 194.1176 0.48
  208.0967 C11H14NO3+ 1 208.0968 -0.58
  210.1123 C11H16NO3+ 1 210.1125 -0.94
  228.123 C11H18NO4+ 1 228.123 -0.04
  237.1359 C13H19NO3+ 1 237.1359 -0.38
  238.1437 C13H20NO3+ 1 238.1438 -0.25
  252.1231 C13H18NO4+ 1 252.123 0.28
  254.1382 C13H20NO4+ 1 254.1387 -1.86
  280.1543 C15H22NO4+ 1 280.1543 -0.05
  298.1653 C15H24NO5+ 1 298.1649 1.36
  308.1497 C16H22NO5+ 1 308.1492 1.42
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  120.0808 18444.3 250
  121.0886 8544.9 116
  122.0963 6646.1 90
  138.0913 3231.8 43
  148.1125 2054 27
  164.107 14641.7 198
  182.1173 2306.3 31
  192.1015 2090.3 28
  194.1176 14873.6 202
  208.0967 1648.1 22
  210.1123 8120.5 110
  228.123 2846.8 38
  237.1359 27495.1 373
  238.1437 16271.7 221
  252.1231 1743.2 23
  254.1382 1200.8 16
  280.1543 73552.7 999
  298.1653 6400.8 86
  308.1497 1675.1 22
//